ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate

C9H12O4 — CID 10559379

IUPACethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C=C(O)C1
InChIInChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3
InChIKeySSXUXPNPVFUMDJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.97
Rot. Bonds2

About ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate

ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate (PubChem CID 10559379) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID10559379
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C=C(O)C1
InChIInChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3
InChIKeySSXUXPNPVFUMDJ-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate (CID 10559379) is ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC(=O)C=C(O)C1.
What is the InChIKey of ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SSXUXPNPVFUMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h5-6,10H,2-4H2,1H3.
What are the key properties of ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate?
ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10559379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).